ID: ALA414219
Chembl Id: CHEMBL414219
PubChem CID: 23679412
Max Phase: Preclinical
Molecular Formula: C8H8NaO5P
Molecular Weight: 216.13
Molecule Type: Small molecule
Associated Items:
Synonyms: Sodium Methyl Phenoxycarbonylphosphonate | CHEMBL414219|sodium methyl phenoxycarbonylphosphonate
Canonical SMILES: COP(=O)([O-])C(=O)Oc1ccccc1.[Na+]
Standard InChI: InChI=1S/C8H9O5P.Na/c1-12-14(10,11)8(9)13-7-5-3-2-4-6-7;/h2-6H,1H3,(H,10,11);/q;+1/p-1
Standard InChI Key: DHJNMYFYRKJNNP-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 216.13 | Molecular Weight (Monoisotopic): 216.0188 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.10 | CX Basic pKa: ┄ | CX LogP: 1.45 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -0.13 |
| 1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G.. (1983) Synthesis of esters of phosphonoformic acid and their antiherpes activity., 26 (2): [PMID:6298425] [10.1021/jm00356a028] |
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